4-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine

C10H17ClF3NO2S — CID 83060007

IUPAC4-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine
SMILESO=S(=O)(CCCC(F)(F)F)N1CCC(CCl)CC1
InChIInChI=1S/C10H17ClF3NO2S/c11-8-9-2-5-15(6-3-9)18(16,17)7-1-4-10(12,13)14/h9H,1-8H2
InChIKeyVSPLAXPWVFHEIO-UHFFFAOYSA-N
MW307.77 g/mol
LogP2.61
Rot. Bonds5

About 4-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine

4-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine (PubChem CID 83060007) has the molecular formula C10H17ClF3NO2S and a molecular weight of 307.77 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine.

Molecular Properties

Compound Name4-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine
PubChem CID83060007
Molecular FormulaC10H17ClF3NO2S
Molecular Weight307.77 g/mol
Exact Mass307.06
IUPAC Name4-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine
SMILESO=S(=O)(CCCC(F)(F)F)N1CCC(CCl)CC1
InChIInChI=1S/C10H17ClF3NO2S/c11-8-9-2-5-15(6-3-9)18(16,17)7-1-4-10(12,13)14/h9H,1-8H2
InChIKeyVSPLAXPWVFHEIO-UHFFFAOYSA-N
XLogP2.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.77
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
The IUPAC name of 4-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine (CID 83060007) is 4-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine.
What is the SMILES notation for 4-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
The canonical SMILES for 4-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine is O=S(=O)(CCCC(F)(F)F)N1CCC(CCl)CC1.
What is the InChIKey of 4-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
The InChIKey is VSPLAXPWVFHEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClF3NO2S/c11-8-9-2-5-15(6-3-9)18(16,17)7-1-4-10(12,13)14/h9H,1-8H2.
What are the key properties of 4-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine?
4-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine has a molecular weight of 307.77 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine is sourced from PubChem (CID 83060007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).